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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1005058.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005058
_chemical_name_systematic          'Dicerium manganese(III) nitride'
_chemical_formula_structural       'Ce2 Mn N3'
_chemical_formula_sum              'Ce2 Mn N3'
_publ_section_title
;
Unusual Bonding in ternary nitrides: Preparation, structure and
properties of Ce2 Mn N3
;
loop_
_publ_author_name
  'Niewa, R'
  'Vajenine, G V'
  'DiSalvo, F J'
  'Haihua, Luo'
  'Yelon, W B'
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_coden_ASTM                ZNBSEN
_journal_volume                    53
_journal_year                      1998
_journal_page_first                63
_journal_page_last                 74
_cell_length_a                     3.74994(6)
_cell_length_b                     3.44450(6)
_cell_length_c                     12.4601(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       160.9
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'I m m m'
_symmetry_Int_Tables_number        71
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  '-x,y,-z'
  '-x,-y,z'
  '-x,-y,-z'
  '-x,y,z'
  'x,-y,z'
  'x,y,-z'
  '1/2+x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-x,1/2-y,1/2-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '1/2+x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ce3+   3.000
  Mn3+   3.000
  N3-   -3.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Ce1   Ce3+   4 i 0. 0. 0.35332(9) 1.  0 d
  Mn1   Mn3+   2 a 0. 0. 0. 1.  0 d
  N1    N3-    2 b 0. 0.5 0.5 1.  0 d
  N2    N3-    4 i 0. 0. 0.1638(2) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Ce1   0.0191(6) 0. 0. 0.0256(6) 0. 0.0269(6)
  Mn1   0.022(2) 0. 0. 0.027(2) 0. 0.034(2)
  N1    0.023(2) 0. 0. 0.028(3) 0. 0.013(3)
  N2    0.013(1) 0. 0. 0.016(2) 0. 0.028(2)
_refine_ls_R_factor_all            0.0512